Compound Detail
CHEMBL4443085
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Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)nn1C
Basic Information
| ChEMBL ID | CHEMBL4443085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMZVNHFKWDLAJN-UHFFFAOYSA-N |
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
593.8
MW (Da)
7.22
ALogP
7
HBA
2
HBD
98.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Kd 1 meas. best 7.03
Ki 1 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Kd | 7.03 | 7.03 | 94.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of N-terminal GST-tagged-Mcl1 (E171 to G327) (unknown origin) express... | 31580668 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 42.0 | nM | 7.38 | Inhibition of Mcl1 (unknown origin) by TR-FRET assay | 31361481 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Kd | = | 94.0 | nM | 7.03 | Binding affinity to Mcl1 (unknown origin) by SPR assay | 31361481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31361481 | 10.1021/acs.jmedchem.9b00716 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 4 |
| 31361481 | 10.1021/acs.jmedchem.9b00716 | No relevant target | 1 |
| 31580668 | 10.1021/acs.jmedchem.9b00983 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 33253879 | 10.1016/j.bmcl.2020.127717 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
Data from ChEMBL 36 via Core Engine